Advanced in-silico drug screening to achieve high hit ratio — Development of 3D-compound database —

Yoshifumi FUKUNISHI; Yuusuke SUGIHARA; Yoshiaki MIKAMI; Kohta SAKAI; Hiroshi KUSUDO; Haruki NAKAMURA

doi:10.5571/syntheng.2.64

Research papers

Advanced in-silico drug screening to achieve high hit ratio

— Development of 3D-compound database —

Yoshifumi FUKUNISHI, Yuusuke SUGIHARA, Yoshiaki MIKAMI, Kohta SAKAI, Hiroshi KUSUDO, Haruki NAKAMURA

Author information

Keywords: chemical compound database, myPresto, virtual screening,, in-silico drug screening, compound library

JOURNAL FREE ACCESS

2009 Volume 2 Issue 1 Pages 64-72

DOI https://doi.org/10.5571/syntheng.2.64

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Abstract

Every year, several million compounds for drug screening are released by numerous vendors around the world. The information provided on these compounds is in the form of their two-dimensional (2D) structures. We have developed a software system to generate a database of three-dimensional (3D) structures of these compounds and have distributed this database. We have also developed a database of protein-compound docking scores of 180 proteins with respect to these millions of compounds. These databases make it possible to identify new active compounds for many drug targets.

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